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ASINEX-ZINC04474147

 MMsINC code: MMs00339388
Type: Neutral
Formula: C20H19N3O6
SMILES:   O(C(=O)C)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C20H19N3O6/c1-14(24)29-11-10-21-20(26)18(22-19(25)16-7-3-2-4-8-16)13-15-6-5-9-17(12-15)23(27)28/h2-9,12-13H,10-11H2,1H3,(H,21,26)(H,22,25)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -5.24861  SlogP: 2.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121316  Sterimol/B1: 2.19033  Sterimol/B2: 3.69799  Sterimol/B3: 6.78709
  Sterimol/B4: 7.19295  Sterimol/L: 16.9475 
 
 Surface and Volume Properties
  Accessible surface: 630.654  Positive charged surface: 346.132  Negative charged surface: 284.522  Volume: 358.375
  Hydrophobic surface: 461.291  Hydrophilic surface: 169.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.